2754594
  -OEChem-04242411333D

  8  7  0     0  0  0  0  0  0999 V2000
    0.4303   -0.0110   -0.1159 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9137   -0.0094    0.8129 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6393    0.1473    0.9678 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4079    1.1893   -0.9303 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5550   -1.3163   -0.7371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1187    0.0000    0.0025 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5868   -0.4526    1.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2521    0.9625    0.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2754594

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 1.67
2 -0.18
3 -0.68
4 -0.65
5 -0.65
6 -0.4
7 0.5
8 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 4 acceptor
1 5 acceptor
4 1 3 4 5 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
002A082200000001

> <PUBCHEM_MMFF94_ENERGY>
-1.1428

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.356

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 8140359040683887127
20096714 4 17753349843270273117
24536 1 18264794141119550841
5943 1 17687440769926065532

> <PUBCHEM_SHAPE_MULTIPOLES>
97.98
1.86
1.02
1
0.94
0.1
0.04
-0.03
0.43
-0.24
-0.38
-0.24
-0.07
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
165.026

> <PUBCHEM_SHAPE_VOLUME>
66.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$